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    Eldecalcitol

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    2D Structure
    Also known as: Edirol, Ed-71, 104121-92-8, 2-(3-hydroxypropoxy)-1,25-dihydroxyvitamin d3, I2jp8ue90h, (1r,2r,3r,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(2r)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexane-1,3-diol
    Molecular Formula
    C30H50O5
    Molecular Weight
    490.7  g/mol
    InChI Key
    FZEXGDDBXLBRTD-AYIMTCTASA-N
    FDA UNII
    I2JP8UE90H
    Eldecalcitol (ED-71), a vitamin D analog, is a more potent inhibitor of bone resorption than alfacalcidol in an estrogen-deficient rat model of osteoporosis. Eldecalcitol, effectively and safely increased lumbar and hip bone mineral density (BMD) in osteoporotic patients who also received vitamin D3 supplementation.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R,2R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexane-1,3-diol
    2.1.2 InChI
    InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26-,27-,28-,30-/m1/s1
    2.1.3 InChI Key
    FZEXGDDBXLBRTD-AYIMTCTASA-N
    2.1.4 Canonical SMILES
    CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(C(C3=C)O)OCCCO)O)C
    2.1.5 Isomeric SMILES
    C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H]([C@H]([C@@H](C3=C)O)OCCCO)O)C
    2.2 Other Identifiers
    2.2.1 UNII
    I2JP8UE90H
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 2-(3-hydroxypropoxy)-1,25-dihydroxyvitamin D3

    2. 2-(3-hydroxypropoxy)calcitriol

    3. 20-epi-1alpha,25-dihydroxy-2beta-(3-hydroxypropoxy)vitamin D3

    4. 20-epi-ed-71

    5. 20-epi-eldecalcitol

    6. Ed 71

    7. Ed-71

    2.3.2 Depositor-Supplied Synonyms

    1. Edirol

    2. Ed-71

    3. 104121-92-8

    4. 2-(3-hydroxypropoxy)-1,25-dihydroxyvitamin D3

    5. I2jp8ue90h

    6. (1r,2r,3r,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(2r)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexane-1,3-diol

    7. 1alpha,25-dihydroxy-2beta-(3-hydroxypropoxy)vitamin D3

    8. Ed 71

    9. (5z,7e)-(1r,2r,3r)-2-(3-hydroxypropoxy)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

    10. 1alpha,25-dihydroxy-2beta-(3-hydroxypropoxy)cholecalciferol

    11. (1r,2r,3r,5z,7e,14beta,17alpha)-2-(3-hydroxypropoxy)-9,10-secocholesta-5,7,10-triene-1,3,25-triol

    12. 1alpha,25-dihydroxy-2beta-(3-hydroxypropoxy)vitamin D3 / 1alpha,25-dihydroxy-2beta-(3-hydroxypropoxy)cholecalciferol

    13. Eldecalcitol [inn]

    14. 2-(3-hydroxypropoxy)calcitriol

    15. Eldecalcitol [inn:jan]

    16. Unii-i2jp8ue90h

    17. Hy-a0020

    18. Edirol (tn)

    19. Eldecalcitol (jan/inn)

    20. Eldecalcitol [mi]

    21. Eldecalcitol [jan]

    22. Eldecalcitol [mart.]

    23. Eldecalcitol [who-dd]

    24. Gtpl2783

    25. Schembl5457151

    26. Chembl4297608

    27. Chebi:73927

    28. 2beta-(3-hydroxypropoxy)calcitriol

    29. (1s,2s,3s,z)-5-((e)-2-((1r,7ar)-1-((r)-6-hydroxy-6-methylheptan-2-yl)-7a-methylhexahydro-1h-inden-4(2h)-ylidene)ethylidene)-2-(3-hydroxypropoxy)-4-methylenecyclohexane-1,3-diol; Eldecalcitol

    30. Ex-a5554

    31. Zinc3934328

    32. Ct-081

    33. Lmst03020477

    34. Akos025312299

    35. Cs-0363

    36. Db05295

    37. 9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol, 2-(3-hydroxypropoxy)-, (1alpha,2beta,3beta,5z,7e)-

    38. Ac-26354

    39. D07578

    40. 1alpha,25-dihydroxy-2beta-(3-hydroxypropoxy)-cholecalciferol

    41. (1r,2r,3r,5z,7e)-2-(3-hydroxypropoxy)-9,10-secocholesta-5,7,10-triene-1,3,25-triol

    42. (5z,7e)-2.beta.-(3-hydroxypropoxy)-9,10-secocholesta-5,7,10(19)-triene-1.alpha.,3.beta.,25-triol

    43. Ed9

    2.4 Create Date
    2006-07-28
    3 Chemical and Physical Properties
    Molecular Weight 490.7 g/mol
    Molecular Formula C30H50O5
    XLogP34.3
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count10
    Exact Mass490.36582469 g/mol
    Monoisotopic Mass490.36582469 g/mol
    Topological Polar Surface Area90.2 Ų
    Heavy Atom Count35
    Formal Charge0
    Complexity784
    Isotope Atom Count0
    Defined Atom Stereocenter Count7
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count2
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    Investigated for use/treatment in osteoporosis.

    5 Pharmacology and Biochemistry
    5.1 MeSH Pharmacological Classification

    Bone Density Conservation Agents

    Agents that inhibit BONE RESORPTION and/or favor BONE MINERALIZATION and BONE REGENERATION. They are used to heal BONE FRACTURES and to treat METABOLIC BONE DISEASES such as OSTEOPOROSIS. (See all compounds classified as Bone Density Conservation Agents.)

    5.2 Mechanism of Action

    Eldecalcitol [1a,25-DIHYDROXY-2-(3-hydroxypropoxy)vitamin D3] is an analog of 1a,25-dihydroxyvitamin D3 [1,25(OH)2D3], bearing a hydroxypropoxy residue at the 2b position. Eldecalcitol is also effective in increasing bone mass and was able to enhance bone strength in rodents. It binds to the vitamin D receptor (VDR) with less affinity but binds to vitamin D-binding protein with higher affinity than 1,25(OH)2D, showing a long half-life in plasma.